FK4
Summary
Name: | S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate |
Formula: | C16 H26 N3 O7 P S |
Formal charge: | 0 |
Formula weight: | 435.432 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxo)-lambda~5~-phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] 1H-pyrrole-2-carbothioate |
OpenEye OEToolkits | 2.0.6 | [(3~{R})-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(1~{H}-pyrrol-2-ylcarbonylsulfanyl)ethylamino]propyl]amino]butoxy]phosphinic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OP(OCC(C)(C)C(O)C(NCCC(=O)NCCSC(=O)c1cccn1)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C16H26N3O7PS/c1-16(2,10-26-27(24)25)13(21)14(22)19-7-5-12(20)18-8-9-28-15(23)11-4-3-6-17-11/h3-4,6,13,17,21,27H,5,7-10H2,1-2H3,(H,18,20)(H,19,22)(H,24,25)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | IYPOXHCBZKSEJQ-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(CO[PH](O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1 |
SMILES | CACTVS | 3.385 | CC(C)(CO[PH](O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]ccc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(COP(=O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1)O |